2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine

C20H26ClN3O3 — CID 111821605

IUPAC2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC(C)Oc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C20H26ClN3O3/c1-14(27-17-6-4-5-16(21)12-17)13-24-20(22)23-10-9-15-7-8-18(25-2)19(11-15)26-3/h4-8,11-12,14H,9-10,13H2,1-3H3,(H3,22,23,24)
InChIKeyLZFVMPKIFCSBEC-UHFFFAOYSA-N
MW391.90 g/mol
LogP3.27
Rot. Bonds9

About 2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine

2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (PubChem CID 111821605) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
PubChem CID111821605
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC(C)Oc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C20H26ClN3O3/c1-14(27-17-6-4-5-16(21)12-17)13-24-20(22)23-10-9-15-7-8-18(25-2)19(11-15)26-3/h4-8,11-12,14H,9-10,13H2,1-3H3,(H3,22,23,24)
InChIKeyLZFVMPKIFCSBEC-UHFFFAOYSA-N
XLogP3.27
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-chlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 7026894
2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111752735
2-[2-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine
CID 111820734
2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine
CID 111821629
2-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 10496902
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
2-[(3-chlorophenyl)methyl-methylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 55525636
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine
CID 111056423
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111099797
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111815995
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (CID 111821605) is 2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is COc1ccc(CCN/C(N)=N/CC(C)Oc2cccc(Cl)c2)cc1OC.
What is the InChIKey of 2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The InChIKey is LZFVMPKIFCSBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-14(27-17-6-4-5-16(21)12-17)13-24-20(22)23-10-9-15-7-8-18(25-2)19(11-15)26-3/h4-8,11-12,14H,9-10,13H2,1-3H3,(H3,22,23,24).
What are the key properties of 2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine has a molecular weight of 391.90 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111821605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).